GENERAL INFO

Title: TMS_cation_ex34_hess
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/292064
Program: Orca 5.0.3 - RELEASE
Author: Mulks, Florian
Formula: C3H9Si
Calculation type: Single point
Method: DFT ( PBEh-3c )

JOB |

Atomic coordinates [Å]

Atom x y z BASIS SET
TYPE (Primitive) / [Contracted]

MOLECULAR INFO
Multiplicity 1
Charge 1

Bond distances

Atom1 Atom2 Distance
C1 Si2 1.831014
C1 H6 1.095189
C1 H5 1.091880
C1 H7 1.088192
Si2 C4 1.830280
Si2 C3 1.829864
C3 H10 1.096961
C3 H9 1.089588
C3 H8 1.089480
C4 H13 1.094128
C4 H12 1.093360
C4 H11 1.087970

Solvation input

CPCM Dielectric -0.08129657Eh

Parameters:
Epsilon 9.0800
Refrac 1.4240
Epsilon function type CPCM

Radii (Å):
C 2.0400
Si 2.5200
H 1.3200

Total SCF energy

Value Units
Total Energy -408.43735130 Eh
Nuclear Repulsion 166.47217896 Eh
Electronic Energy -574.90953026 Eh
One Electron Energy -881.62006597 Eh
Two Electron Energy 306.71053571 Eh
Potential Energy -815.20614414 Eh
Kinetic Energy 406.76879284 Eh
Virial Ratio 2.00410198
Dispersion correction -0.005045585 Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge
1

Dipole moment

NUC ELEC TOTAL
x -0.12820 0.09285 -0.03536
y 0.06918 -0.05367 0.01551
z -0.27295 0.21939 -0.05356
μ [Debye] 0.16781

Frontier orbitals

All Homo/Lumo range:

Final results

Total Energy -408.4373513 Eh
CPCM Dielectric -0.08129657 Eh
Nuclear Repulsion 166.47217896 Eh
Zero point vibrational energy 0.10609788 Eh
Dispersion correction -0.005045585 Eh

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